USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 259 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 17 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 23 SER OG : rot -160:sc= 1.17 USER MOD Single : A 26 ASN : amide:sc= -5.93! C(o=-5.9!,f=-4.1!) USER MOD Single : A 31 ASN : amide:sc= -2.02 K(o=-2,f=-7.3!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl -130:sc= -1.22 (180deg=-6.94!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot -130:sc= 0 USER MOD Single : A 49 CYS SG : rot 180:sc= -0.0961 USER MOD ----------------------------------------------------------------- ATOM 175 N ALA A 13 -5.866 2.531 2.941 1.00 0.00 N ATOM 176 CA ALA A 13 -5.914 1.547 4.056 1.00 0.00 C ATOM 177 C ALA A 13 -5.293 0.226 3.603 1.00 0.00 C ATOM 178 O ALA A 13 -5.313 -0.113 2.436 1.00 0.00 O ATOM 179 CB ALA A 13 -7.368 1.326 4.473 1.00 0.00 C ATOM 0 HA ALA A 13 -5.350 1.929 4.907 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.407 0.605 5.290 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.800 2.271 4.802 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.936 0.944 3.625 1.00 0.00 H new ATOM 185 N ASP A 14 -4.735 -0.523 4.515 1.00 0.00 N ATOM 186 CA ASP A 14 -4.108 -1.818 4.127 1.00 0.00 C ATOM 187 C ASP A 14 -5.191 -2.814 3.707 1.00 0.00 C ATOM 188 O ASP A 14 -6.239 -2.904 4.314 1.00 0.00 O ATOM 189 CB ASP A 14 -3.311 -2.383 5.308 1.00 0.00 C ATOM 190 CG ASP A 14 -4.243 -2.626 6.500 1.00 0.00 C ATOM 191 OD1 ASP A 14 -5.441 -2.491 6.326 1.00 0.00 O ATOM 192 OD2 ASP A 14 -3.738 -2.935 7.565 1.00 0.00 O ATOM 0 H ASP A 14 -4.686 -0.295 5.508 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.433 -1.651 3.288 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.827 -3.316 5.018 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.520 -1.688 5.590 1.00 0.00 H new ATOM 197 N GLU A 15 -4.945 -3.563 2.669 1.00 0.00 N ATOM 198 CA GLU A 15 -5.957 -4.555 2.206 1.00 0.00 C ATOM 199 C GLU A 15 -6.122 -5.643 3.266 1.00 0.00 C ATOM 200 O GLU A 15 -5.165 -6.087 3.869 1.00 0.00 O ATOM 201 CB GLU A 15 -5.489 -5.191 0.896 1.00 0.00 C ATOM 202 CG GLU A 15 -6.244 -4.567 -0.280 1.00 0.00 C ATOM 203 CD GLU A 15 -6.247 -3.042 -0.149 1.00 0.00 C ATOM 204 OE1 GLU A 15 -5.465 -2.529 0.632 1.00 0.00 O ATOM 205 OE2 GLU A 15 -7.040 -2.412 -0.828 1.00 0.00 O ATOM 0 H GLU A 15 -4.086 -3.532 2.120 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.911 -4.052 2.045 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.416 -5.043 0.772 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.661 -6.267 0.921 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.775 -4.859 -1.220 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.268 -4.940 -0.305 1.00 0.00 H new ATOM 212 N LYS A 16 -7.329 -6.077 3.496 1.00 0.00 N ATOM 213 CA LYS A 16 -7.557 -7.139 4.513 1.00 0.00 C ATOM 214 C LYS A 16 -7.350 -8.516 3.879 1.00 0.00 C ATOM 215 O LYS A 16 -7.056 -9.481 4.554 1.00 0.00 O ATOM 216 CB LYS A 16 -8.988 -7.033 5.039 1.00 0.00 C ATOM 217 CG LYS A 16 -9.969 -7.395 3.924 1.00 0.00 C ATOM 218 CD LYS A 16 -11.395 -7.163 4.417 1.00 0.00 C ATOM 219 CE LYS A 16 -12.388 -7.723 3.398 1.00 0.00 C ATOM 220 NZ LYS A 16 -12.592 -6.727 2.310 1.00 0.00 N ATOM 0 H LYS A 16 -8.168 -5.742 3.023 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.851 -7.012 5.334 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.125 -7.701 5.889 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.182 -6.021 5.394 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.774 -6.788 3.040 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.837 -8.437 3.631 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.539 -7.646 5.384 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.571 -6.097 4.563 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -12.013 -8.659 2.984 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -13.338 -7.947 3.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -13.267 -7.105 1.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -12.968 -5.845 2.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.684 -6.534 1.841 1.00 0.00 H new ATOM 234 N ASN A 17 -7.505 -8.616 2.585 1.00 0.00 N ATOM 235 CA ASN A 17 -7.319 -9.936 1.918 1.00 0.00 C ATOM 236 C ASN A 17 -5.853 -10.109 1.515 1.00 0.00 C ATOM 237 O ASN A 17 -5.463 -11.131 0.987 1.00 0.00 O ATOM 238 CB ASN A 17 -8.200 -10.009 0.668 1.00 0.00 C ATOM 239 CG ASN A 17 -9.657 -9.740 1.045 1.00 0.00 C ATOM 240 OD1 ASN A 17 -10.253 -10.490 1.794 1.00 0.00 O ATOM 241 ND2 ASN A 17 -10.258 -8.687 0.561 1.00 0.00 N ATOM 0 H ASN A 17 -7.751 -7.845 1.965 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.601 -10.729 2.610 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.864 -9.278 -0.068 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.110 -10.992 0.205 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -11.228 -8.493 0.811 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -9.758 -8.058 -0.067 1.00 0.00 H new ATOM 248 N PHE A 18 -5.035 -9.121 1.760 1.00 0.00 N ATOM 249 CA PHE A 18 -3.595 -9.241 1.391 1.00 0.00 C ATOM 250 C PHE A 18 -2.753 -9.274 2.666 1.00 0.00 C ATOM 251 O PHE A 18 -2.926 -8.464 3.555 1.00 0.00 O ATOM 252 CB PHE A 18 -3.177 -8.043 0.538 1.00 0.00 C ATOM 253 CG PHE A 18 -1.814 -8.305 -0.055 1.00 0.00 C ATOM 254 CD1 PHE A 18 -1.703 -8.951 -1.292 1.00 0.00 C ATOM 255 CD2 PHE A 18 -0.662 -7.901 0.628 1.00 0.00 C ATOM 256 CE1 PHE A 18 -0.441 -9.195 -1.846 1.00 0.00 C ATOM 257 CE2 PHE A 18 0.601 -8.145 0.074 1.00 0.00 C ATOM 258 CZ PHE A 18 0.712 -8.793 -1.162 1.00 0.00 C ATOM 0 H PHE A 18 -5.300 -8.239 2.198 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.441 -10.157 0.821 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.905 -7.875 -0.255 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.154 -7.139 1.146 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.593 -9.262 -1.820 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.746 -7.401 1.582 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.357 -9.693 -2.801 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.490 -7.833 0.601 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.686 -8.983 -1.587 1.00 0.00 H new ATOM 268 N ASP A 19 -1.842 -10.201 2.768 1.00 0.00 N ATOM 269 CA ASP A 19 -1.000 -10.270 3.994 1.00 0.00 C ATOM 270 C ASP A 19 0.098 -9.209 3.894 1.00 0.00 C ATOM 271 O ASP A 19 1.205 -9.482 3.473 1.00 0.00 O ATOM 272 CB ASP A 19 -0.372 -11.659 4.102 1.00 0.00 C ATOM 273 CG ASP A 19 -1.478 -12.717 4.127 1.00 0.00 C ATOM 274 OD1 ASP A 19 -2.592 -12.373 4.483 1.00 0.00 O ATOM 275 OD2 ASP A 19 -1.191 -13.854 3.787 1.00 0.00 O ATOM 0 H ASP A 19 -1.645 -10.909 2.061 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.609 -10.087 4.879 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.296 -11.835 3.258 1.00 0.00 H new ATOM 0 HB3 ASP A 19 0.232 -11.728 5.006 1.00 0.00 H new ATOM 280 N CYS A 20 -0.203 -7.999 4.278 1.00 0.00 N ATOM 281 CA CYS A 20 0.810 -6.909 4.205 1.00 0.00 C ATOM 282 C CYS A 20 1.888 -7.142 5.263 1.00 0.00 C ATOM 283 O CYS A 20 3.054 -6.867 5.053 1.00 0.00 O ATOM 284 CB CYS A 20 0.119 -5.572 4.468 1.00 0.00 C ATOM 285 SG CYS A 20 -1.393 -5.481 3.478 1.00 0.00 S ATOM 0 H CYS A 20 -1.113 -7.717 4.642 1.00 0.00 H new ATOM 0 HA CYS A 20 1.271 -6.899 3.218 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.119 -5.474 5.527 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.785 -4.748 4.213 1.00 0.00 H new ATOM 290 N ARG A 21 1.504 -7.647 6.399 1.00 0.00 N ATOM 291 CA ARG A 21 2.493 -7.904 7.480 1.00 0.00 C ATOM 292 C ARG A 21 3.541 -8.890 6.967 1.00 0.00 C ATOM 293 O ARG A 21 4.730 -8.686 7.109 1.00 0.00 O ATOM 294 CB ARG A 21 1.760 -8.514 8.672 1.00 0.00 C ATOM 295 CG ARG A 21 2.588 -8.339 9.947 1.00 0.00 C ATOM 296 CD ARG A 21 3.976 -8.950 9.756 1.00 0.00 C ATOM 297 NE ARG A 21 4.588 -9.185 11.089 1.00 0.00 N ATOM 298 CZ ARG A 21 4.243 -10.233 11.782 1.00 0.00 C ATOM 299 NH1 ARG A 21 3.401 -11.097 11.283 1.00 0.00 N ATOM 300 NH2 ARG A 21 4.746 -10.424 12.968 1.00 0.00 N ATOM 0 H ARG A 21 0.541 -7.895 6.627 1.00 0.00 H new ATOM 0 HA ARG A 21 2.981 -6.977 7.779 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.787 -8.037 8.793 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.576 -9.573 8.492 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.678 -7.280 10.190 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.083 -8.817 10.787 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.902 -9.888 9.205 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.604 -8.282 9.166 1.00 0.00 H new ATOM 0 HE ARG A 21 5.275 -8.529 11.460 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.013 -10.952 10.351 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.131 -11.918 11.825 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.410 -9.753 13.354 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.476 -11.244 13.510 1.00 0.00 H new ATOM 314 N ARG A 22 3.106 -9.954 6.359 1.00 0.00 N ATOM 315 CA ARG A 22 4.071 -10.950 5.826 1.00 0.00 C ATOM 316 C ARG A 22 4.808 -10.352 4.633 1.00 0.00 C ATOM 317 O ARG A 22 6.007 -10.484 4.493 1.00 0.00 O ATOM 318 CB ARG A 22 3.314 -12.198 5.381 1.00 0.00 C ATOM 319 CG ARG A 22 4.057 -12.846 4.216 1.00 0.00 C ATOM 320 CD ARG A 22 3.541 -14.268 4.008 1.00 0.00 C ATOM 321 NE ARG A 22 4.254 -14.889 2.859 1.00 0.00 N ATOM 322 CZ ARG A 22 5.417 -15.449 3.042 1.00 0.00 C ATOM 323 NH1 ARG A 22 5.962 -15.441 4.227 1.00 0.00 N ATOM 324 NH2 ARG A 22 6.037 -16.010 2.040 1.00 0.00 N ATOM 0 H ARG A 22 2.122 -10.178 6.208 1.00 0.00 H new ATOM 0 HA ARG A 22 4.789 -11.215 6.602 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.228 -12.901 6.210 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.300 -11.935 5.080 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.913 -12.260 3.308 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.128 -12.863 4.418 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.698 -14.859 4.910 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.468 -14.253 3.819 1.00 0.00 H new ATOM 0 HE ARG A 22 3.834 -14.877 1.930 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.478 -14.997 5.008 1.00 0.00 H new ATOM 0 HH12 ARG A 22 6.872 -15.878 4.373 1.00 0.00 H new ATOM 0 HH21 ARG A 22 5.612 -16.011 1.113 1.00 0.00 H new ATOM 0 HH22 ARG A 22 6.947 -16.448 2.184 1.00 0.00 H new ATOM 338 N SER A 23 4.095 -9.694 3.771 1.00 0.00 N ATOM 339 CA SER A 23 4.745 -9.076 2.589 1.00 0.00 C ATOM 340 C SER A 23 5.706 -7.979 3.056 1.00 0.00 C ATOM 341 O SER A 23 6.767 -7.789 2.498 1.00 0.00 O ATOM 342 CB SER A 23 3.669 -8.482 1.682 1.00 0.00 C ATOM 343 OG SER A 23 2.813 -9.522 1.230 1.00 0.00 O ATOM 0 H SER A 23 3.086 -9.557 3.834 1.00 0.00 H new ATOM 0 HA SER A 23 5.307 -9.828 2.035 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.094 -7.731 2.224 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.130 -7.979 0.832 1.00 0.00 H new ATOM 0 HG SER A 23 2.336 -9.227 0.426 1.00 0.00 H new ATOM 349 N LEU A 24 5.337 -7.253 4.079 1.00 0.00 N ATOM 350 CA LEU A 24 6.225 -6.165 4.587 1.00 0.00 C ATOM 351 C LEU A 24 7.534 -6.750 5.118 1.00 0.00 C ATOM 352 O LEU A 24 8.609 -6.286 4.788 1.00 0.00 O ATOM 353 CB LEU A 24 5.520 -5.421 5.721 1.00 0.00 C ATOM 354 CG LEU A 24 6.451 -4.341 6.278 1.00 0.00 C ATOM 355 CD1 LEU A 24 6.568 -3.194 5.274 1.00 0.00 C ATOM 356 CD2 LEU A 24 5.888 -3.811 7.598 1.00 0.00 C ATOM 0 H LEU A 24 4.459 -7.366 4.585 1.00 0.00 H new ATOM 0 HA LEU A 24 6.444 -5.481 3.767 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.598 -4.969 5.356 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.242 -6.119 6.511 1.00 0.00 H new ATOM 0 HG LEU A 24 7.438 -4.770 6.451 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.231 -2.427 5.674 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.974 -3.572 4.336 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.582 -2.764 5.096 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.551 -3.042 7.994 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.900 -3.384 7.427 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.811 -4.628 8.315 1.00 0.00 H new ATOM 368 N ARG A 25 7.459 -7.755 5.944 1.00 0.00 N ATOM 369 CA ARG A 25 8.706 -8.354 6.497 1.00 0.00 C ATOM 370 C ARG A 25 9.460 -9.061 5.374 1.00 0.00 C ATOM 371 O ARG A 25 10.639 -9.339 5.480 1.00 0.00 O ATOM 372 CB ARG A 25 8.353 -9.352 7.600 1.00 0.00 C ATOM 373 CG ARG A 25 7.559 -10.510 7.001 1.00 0.00 C ATOM 374 CD ARG A 25 7.016 -11.392 8.124 1.00 0.00 C ATOM 375 NE ARG A 25 6.382 -12.607 7.541 1.00 0.00 N ATOM 376 CZ ARG A 25 5.396 -13.189 8.163 1.00 0.00 C ATOM 377 NH1 ARG A 25 4.969 -12.710 9.299 1.00 0.00 N ATOM 378 NH2 ARG A 25 4.838 -14.251 7.651 1.00 0.00 N ATOM 0 H ARG A 25 6.591 -8.187 6.260 1.00 0.00 H new ATOM 0 HA ARG A 25 9.335 -7.571 6.920 1.00 0.00 H new ATOM 0 HB2 ARG A 25 9.262 -9.725 8.072 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.769 -8.860 8.378 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.737 -10.127 6.396 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.196 -11.097 6.339 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.823 -11.678 8.798 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.288 -10.838 8.716 1.00 0.00 H new ATOM 0 HE ARG A 25 6.720 -12.983 6.655 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.407 -11.880 9.700 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.197 -13.165 9.786 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.174 -14.626 6.764 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.066 -14.707 8.138 1.00 0.00 H new ATOM 392 N ASN A 26 8.788 -9.347 4.293 1.00 0.00 N ATOM 393 CA ASN A 26 9.456 -10.029 3.152 1.00 0.00 C ATOM 394 C ASN A 26 10.176 -8.989 2.297 1.00 0.00 C ATOM 395 O ASN A 26 10.821 -9.312 1.320 1.00 0.00 O ATOM 396 CB ASN A 26 8.404 -10.728 2.293 1.00 0.00 C ATOM 397 CG ASN A 26 7.774 -11.883 3.072 1.00 0.00 C ATOM 398 OD1 ASN A 26 8.347 -12.379 4.021 1.00 0.00 O ATOM 399 ND2 ASN A 26 6.604 -12.330 2.707 1.00 0.00 N ATOM 0 H ASN A 26 7.800 -9.136 4.152 1.00 0.00 H new ATOM 0 HA ASN A 26 10.170 -10.760 3.533 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.634 -10.016 1.996 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.861 -11.103 1.377 1.00 0.00 H new ATOM 0 HD21 ASN A 26 6.169 -13.097 3.219 1.00 0.00 H new ATOM 0 HD22 ASN A 26 6.124 -11.912 1.910 1.00 0.00 H new ATOM 406 N GLY A 27 10.060 -7.740 2.650 1.00 0.00 N ATOM 407 CA GLY A 27 10.728 -6.677 1.848 1.00 0.00 C ATOM 408 C GLY A 27 9.864 -6.352 0.629 1.00 0.00 C ATOM 409 O GLY A 27 10.339 -5.844 -0.365 1.00 0.00 O ATOM 0 H GLY A 27 9.533 -7.409 3.458 1.00 0.00 H new ATOM 0 HA2 GLY A 27 10.873 -5.783 2.455 1.00 0.00 H new ATOM 0 HA3 GLY A 27 11.716 -7.011 1.530 1.00 0.00 H new ATOM 413 N ASP A 28 8.593 -6.645 0.699 1.00 0.00 N ATOM 414 CA ASP A 28 7.697 -6.352 -0.452 1.00 0.00 C ATOM 415 C ASP A 28 7.730 -4.851 -0.742 1.00 0.00 C ATOM 416 O ASP A 28 7.741 -4.429 -1.882 1.00 0.00 O ATOM 417 CB ASP A 28 6.269 -6.784 -0.105 1.00 0.00 C ATOM 418 CG ASP A 28 5.386 -6.673 -1.347 1.00 0.00 C ATOM 419 OD1 ASP A 28 5.445 -5.644 -1.998 1.00 0.00 O ATOM 420 OD2 ASP A 28 4.670 -7.619 -1.629 1.00 0.00 O ATOM 0 H ASP A 28 8.138 -7.075 1.505 1.00 0.00 H new ATOM 0 HA ASP A 28 8.032 -6.899 -1.333 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.268 -7.809 0.264 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.872 -6.157 0.693 1.00 0.00 H new ATOM 425 N CYS A 29 7.761 -4.040 0.280 1.00 0.00 N ATOM 426 CA CYS A 29 7.809 -2.567 0.060 1.00 0.00 C ATOM 427 C CYS A 29 9.153 -2.211 -0.579 1.00 0.00 C ATOM 428 O CYS A 29 9.313 -1.163 -1.174 1.00 0.00 O ATOM 429 CB CYS A 29 7.682 -1.841 1.400 1.00 0.00 C ATOM 430 SG CYS A 29 6.276 -2.501 2.330 1.00 0.00 S ATOM 0 H CYS A 29 7.755 -4.334 1.257 1.00 0.00 H new ATOM 0 HA CYS A 29 6.989 -2.265 -0.591 1.00 0.00 H new ATOM 0 HB2 CYS A 29 8.599 -1.962 1.977 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.549 -0.772 1.233 1.00 0.00 H new ATOM 435 N ASP A 30 10.125 -3.074 -0.446 1.00 0.00 N ATOM 436 CA ASP A 30 11.467 -2.791 -1.031 1.00 0.00 C ATOM 437 C ASP A 30 11.599 -3.462 -2.399 1.00 0.00 C ATOM 438 O ASP A 30 12.612 -3.342 -3.059 1.00 0.00 O ATOM 439 CB ASP A 30 12.546 -3.339 -0.100 1.00 0.00 C ATOM 440 CG ASP A 30 12.571 -2.514 1.187 1.00 0.00 C ATOM 441 OD1 ASP A 30 11.950 -1.464 1.203 1.00 0.00 O ATOM 442 OD2 ASP A 30 13.211 -2.944 2.131 1.00 0.00 O ATOM 0 H ASP A 30 10.046 -3.965 0.044 1.00 0.00 H new ATOM 0 HA ASP A 30 11.584 -1.714 -1.148 1.00 0.00 H new ATOM 0 HB2 ASP A 30 12.347 -4.386 0.130 1.00 0.00 H new ATOM 0 HB3 ASP A 30 13.519 -3.300 -0.590 1.00 0.00 H new ATOM 447 N ASN A 31 10.593 -4.164 -2.836 1.00 0.00 N ATOM 448 CA ASN A 31 10.683 -4.831 -4.160 1.00 0.00 C ATOM 449 C ASN A 31 9.994 -3.960 -5.211 1.00 0.00 C ATOM 450 O ASN A 31 8.806 -3.716 -5.146 1.00 0.00 O ATOM 451 CB ASN A 31 9.998 -6.196 -4.084 1.00 0.00 C ATOM 452 CG ASN A 31 10.265 -6.976 -5.370 1.00 0.00 C ATOM 453 OD1 ASN A 31 10.820 -6.447 -6.313 1.00 0.00 O ATOM 454 ND2 ASN A 31 9.892 -8.223 -5.447 1.00 0.00 N ATOM 0 H ASN A 31 9.716 -4.304 -2.335 1.00 0.00 H new ATOM 0 HA ASN A 31 11.728 -4.968 -4.437 1.00 0.00 H new ATOM 0 HB2 ASN A 31 10.370 -6.754 -3.225 1.00 0.00 H new ATOM 0 HB3 ASN A 31 8.925 -6.068 -3.940 1.00 0.00 H new ATOM 0 HD21 ASN A 31 10.066 -8.756 -6.299 1.00 0.00 H new ATOM 0 HD22 ASN A 31 9.426 -8.666 -4.655 1.00 0.00 H new ATOM 461 N ASP A 32 10.735 -3.485 -6.174 1.00 0.00 N ATOM 462 CA ASP A 32 10.124 -2.626 -7.228 1.00 0.00 C ATOM 463 C ASP A 32 9.010 -3.407 -7.922 1.00 0.00 C ATOM 464 O ASP A 32 8.017 -2.853 -8.348 1.00 0.00 O ATOM 465 CB ASP A 32 11.187 -2.235 -8.257 1.00 0.00 C ATOM 466 CG ASP A 32 12.222 -1.314 -7.605 1.00 0.00 C ATOM 467 OD1 ASP A 32 11.981 -0.880 -6.490 1.00 0.00 O ATOM 468 OD2 ASP A 32 13.239 -1.060 -8.232 1.00 0.00 O ATOM 0 H ASP A 32 11.736 -3.654 -6.277 1.00 0.00 H new ATOM 0 HA ASP A 32 9.717 -1.723 -6.773 1.00 0.00 H new ATOM 0 HB2 ASP A 32 11.675 -3.128 -8.647 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.720 -1.732 -9.103 1.00 0.00 H new ATOM 473 N ASP A 33 9.177 -4.693 -8.040 1.00 0.00 N ATOM 474 CA ASP A 33 8.143 -5.528 -8.708 1.00 0.00 C ATOM 475 C ASP A 33 6.862 -5.535 -7.876 1.00 0.00 C ATOM 476 O ASP A 33 5.779 -5.719 -8.394 1.00 0.00 O ATOM 477 CB ASP A 33 8.664 -6.959 -8.843 1.00 0.00 C ATOM 478 CG ASP A 33 7.737 -7.752 -9.765 1.00 0.00 C ATOM 479 OD1 ASP A 33 6.866 -7.142 -10.362 1.00 0.00 O ATOM 480 OD2 ASP A 33 7.913 -8.957 -9.858 1.00 0.00 O ATOM 0 H ASP A 33 9.991 -5.205 -7.700 1.00 0.00 H new ATOM 0 HA ASP A 33 7.928 -5.115 -9.694 1.00 0.00 H new ATOM 0 HB2 ASP A 33 9.677 -6.953 -9.246 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.714 -7.434 -7.863 1.00 0.00 H new ATOM 485 N LYS A 34 6.974 -5.362 -6.588 1.00 0.00 N ATOM 486 CA LYS A 34 5.760 -5.388 -5.730 1.00 0.00 C ATOM 487 C LYS A 34 5.447 -3.978 -5.232 1.00 0.00 C ATOM 488 O LYS A 34 4.478 -3.760 -4.531 1.00 0.00 O ATOM 489 CB LYS A 34 6.017 -6.293 -4.530 1.00 0.00 C ATOM 490 CG LYS A 34 6.633 -7.602 -5.012 1.00 0.00 C ATOM 491 CD LYS A 34 6.577 -8.632 -3.884 1.00 0.00 C ATOM 492 CE LYS A 34 7.312 -9.899 -4.316 1.00 0.00 C ATOM 493 NZ LYS A 34 6.457 -11.084 -4.029 1.00 0.00 N ATOM 0 H LYS A 34 7.853 -5.204 -6.095 1.00 0.00 H new ATOM 0 HA LYS A 34 4.916 -5.763 -6.309 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.686 -5.800 -3.825 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.084 -6.489 -4.001 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.094 -7.971 -5.884 1.00 0.00 H new ATOM 0 HG3 LYS A 34 7.666 -7.439 -5.321 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.032 -8.224 -2.982 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.540 -8.865 -3.641 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.546 -9.853 -5.380 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.260 -9.983 -3.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.954 -11.950 -4.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.256 -11.128 -3.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 5.563 -11.003 -4.555 1.00 0.00 H new ATOM 507 N LEU A 35 6.255 -3.021 -5.582 1.00 0.00 N ATOM 508 CA LEU A 35 5.991 -1.635 -5.115 1.00 0.00 C ATOM 509 C LEU A 35 4.574 -1.222 -5.520 1.00 0.00 C ATOM 510 O LEU A 35 3.821 -0.700 -4.723 1.00 0.00 O ATOM 511 CB LEU A 35 7.012 -0.682 -5.737 1.00 0.00 C ATOM 512 CG LEU A 35 8.218 -0.539 -4.804 1.00 0.00 C ATOM 513 CD1 LEU A 35 9.275 0.348 -5.465 1.00 0.00 C ATOM 514 CD2 LEU A 35 7.773 0.107 -3.490 1.00 0.00 C ATOM 0 H LEU A 35 7.082 -3.137 -6.168 1.00 0.00 H new ATOM 0 HA LEU A 35 6.080 -1.592 -4.029 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.333 -1.060 -6.707 1.00 0.00 H new ATOM 0 HB3 LEU A 35 6.556 0.293 -5.910 1.00 0.00 H new ATOM 0 HG LEU A 35 8.638 -1.525 -4.606 1.00 0.00 H new ATOM 0 HD11 LEU A 35 10.133 0.449 -4.800 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.595 -0.105 -6.404 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.852 1.333 -5.663 1.00 0.00 H new ATOM 0 HD21 LEU A 35 8.631 0.209 -2.826 1.00 0.00 H new ATOM 0 HD22 LEU A 35 7.352 1.092 -3.693 1.00 0.00 H new ATOM 0 HD23 LEU A 35 7.018 -0.519 -3.014 1.00 0.00 H new ATOM 526 N LEU A 36 4.198 -1.463 -6.745 1.00 0.00 N ATOM 527 CA LEU A 36 2.821 -1.096 -7.180 1.00 0.00 C ATOM 528 C LEU A 36 1.813 -1.929 -6.389 1.00 0.00 C ATOM 529 O LEU A 36 0.770 -1.450 -5.992 1.00 0.00 O ATOM 530 CB LEU A 36 2.665 -1.376 -8.676 1.00 0.00 C ATOM 531 CG LEU A 36 1.282 -0.920 -9.146 1.00 0.00 C ATOM 532 CD1 LEU A 36 1.398 -0.289 -10.535 1.00 0.00 C ATOM 533 CD2 LEU A 36 0.345 -2.129 -9.217 1.00 0.00 C ATOM 0 H LEU A 36 4.781 -1.896 -7.461 1.00 0.00 H new ATOM 0 HA LEU A 36 2.644 -0.036 -6.997 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.440 -0.853 -9.236 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.793 -2.441 -8.872 1.00 0.00 H new ATOM 0 HG LEU A 36 0.883 -0.188 -8.444 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.413 0.036 -10.870 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.068 0.570 -10.490 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.796 -1.023 -11.236 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.641 -1.806 -9.552 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.746 -2.859 -9.920 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.262 -2.584 -8.230 1.00 0.00 H new ATOM 545 N GLU A 37 2.120 -3.177 -6.151 1.00 0.00 N ATOM 546 CA GLU A 37 1.180 -4.039 -5.385 1.00 0.00 C ATOM 547 C GLU A 37 0.959 -3.430 -4.001 1.00 0.00 C ATOM 548 O GLU A 37 -0.138 -3.420 -3.483 1.00 0.00 O ATOM 549 CB GLU A 37 1.787 -5.433 -5.213 1.00 0.00 C ATOM 550 CG GLU A 37 2.010 -6.080 -6.580 1.00 0.00 C ATOM 551 CD GLU A 37 2.528 -7.507 -6.388 1.00 0.00 C ATOM 552 OE1 GLU A 37 2.908 -7.833 -5.276 1.00 0.00 O ATOM 553 OE2 GLU A 37 2.533 -8.250 -7.356 1.00 0.00 O ATOM 0 H GLU A 37 2.980 -3.634 -6.454 1.00 0.00 H new ATOM 0 HA GLU A 37 0.235 -4.111 -5.923 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.733 -5.363 -4.676 1.00 0.00 H new ATOM 0 HB3 GLU A 37 1.125 -6.055 -4.611 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.078 -6.093 -7.145 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.726 -5.496 -7.159 1.00 0.00 H new ATOM 560 N MET A 38 1.999 -2.931 -3.398 1.00 0.00 N ATOM 561 CA MET A 38 1.862 -2.327 -2.044 1.00 0.00 C ATOM 562 C MET A 38 1.072 -1.028 -2.120 1.00 0.00 C ATOM 563 O MET A 38 0.192 -0.780 -1.322 1.00 0.00 O ATOM 564 CB MET A 38 3.251 -2.041 -1.485 1.00 0.00 C ATOM 565 CG MET A 38 3.948 -3.366 -1.172 1.00 0.00 C ATOM 566 SD MET A 38 3.055 -4.220 0.150 1.00 0.00 S ATOM 567 CE MET A 38 2.228 -5.455 -0.887 1.00 0.00 C ATOM 0 H MET A 38 2.942 -2.915 -3.785 1.00 0.00 H new ATOM 0 HA MET A 38 1.331 -3.023 -1.395 1.00 0.00 H new ATOM 0 HB2 MET A 38 3.836 -1.470 -2.206 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.175 -1.434 -0.583 1.00 0.00 H new ATOM 0 HG2 MET A 38 3.983 -3.991 -2.065 1.00 0.00 H new ATOM 0 HG3 MET A 38 4.979 -3.184 -0.870 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.163 -5.470 -0.656 1.00 0.00 H new ATOM 0 HE2 MET A 38 2.368 -5.200 -1.938 1.00 0.00 H new ATOM 0 HE3 MET A 38 2.655 -6.439 -0.692 1.00 0.00 H new ATOM 577 N GLY A 39 1.364 -0.194 -3.075 1.00 0.00 N ATOM 578 CA GLY A 39 0.607 1.078 -3.186 1.00 0.00 C ATOM 579 C GLY A 39 -0.869 0.744 -3.374 1.00 0.00 C ATOM 580 O GLY A 39 -1.747 1.505 -3.019 1.00 0.00 O ATOM 0 H GLY A 39 2.089 -0.337 -3.778 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.748 1.683 -2.290 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.973 1.665 -4.028 1.00 0.00 H new ATOM 584 N TYR A 40 -1.141 -0.395 -3.947 1.00 0.00 N ATOM 585 CA TYR A 40 -2.551 -0.804 -4.182 1.00 0.00 C ATOM 586 C TYR A 40 -3.054 -1.695 -3.041 1.00 0.00 C ATOM 587 O TYR A 40 -4.068 -1.422 -2.429 1.00 0.00 O ATOM 588 CB TYR A 40 -2.623 -1.579 -5.498 1.00 0.00 C ATOM 589 CG TYR A 40 -4.013 -2.129 -5.679 1.00 0.00 C ATOM 590 CD1 TYR A 40 -4.374 -3.325 -5.053 1.00 0.00 C ATOM 591 CD2 TYR A 40 -4.940 -1.445 -6.474 1.00 0.00 C ATOM 592 CE1 TYR A 40 -5.666 -3.840 -5.220 1.00 0.00 C ATOM 593 CE2 TYR A 40 -6.231 -1.959 -6.643 1.00 0.00 C ATOM 594 CZ TYR A 40 -6.594 -3.158 -6.015 1.00 0.00 C ATOM 595 OH TYR A 40 -7.865 -3.664 -6.178 1.00 0.00 O ATOM 0 H TYR A 40 -0.440 -1.065 -4.265 1.00 0.00 H new ATOM 0 HA TYR A 40 -3.178 0.086 -4.228 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.367 -0.926 -6.332 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.896 -2.391 -5.495 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -3.657 -3.852 -4.441 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -4.659 -0.521 -6.957 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -5.946 -4.764 -4.735 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -6.947 -1.432 -7.257 1.00 0.00 H new ATOM 0 HH TYR A 40 -8.382 -3.068 -6.759 1.00 0.00 H new ATOM 605 N TYR A 41 -2.368 -2.773 -2.768 1.00 0.00 N ATOM 606 CA TYR A 41 -2.820 -3.697 -1.688 1.00 0.00 C ATOM 607 C TYR A 41 -2.501 -3.131 -0.303 1.00 0.00 C ATOM 608 O TYR A 41 -3.337 -3.127 0.576 1.00 0.00 O ATOM 609 CB TYR A 41 -2.119 -5.049 -1.849 1.00 0.00 C ATOM 610 CG TYR A 41 -2.691 -5.785 -3.036 1.00 0.00 C ATOM 611 CD1 TYR A 41 -3.913 -6.455 -2.920 1.00 0.00 C ATOM 612 CD2 TYR A 41 -1.998 -5.798 -4.254 1.00 0.00 C ATOM 613 CE1 TYR A 41 -4.444 -7.141 -4.021 1.00 0.00 C ATOM 614 CE2 TYR A 41 -2.529 -6.483 -5.353 1.00 0.00 C ATOM 615 CZ TYR A 41 -3.751 -7.154 -5.237 1.00 0.00 C ATOM 616 OH TYR A 41 -4.275 -7.829 -6.320 1.00 0.00 O ATOM 0 H TYR A 41 -1.513 -3.054 -3.247 1.00 0.00 H new ATOM 0 HA TYR A 41 -3.900 -3.816 -1.773 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.048 -4.899 -1.984 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.246 -5.644 -0.945 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -4.448 -6.444 -1.982 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -1.055 -5.280 -4.345 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -5.387 -7.659 -3.931 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -1.995 -6.494 -6.292 1.00 0.00 H new ATOM 0 HH TYR A 41 -3.670 -7.738 -7.086 1.00 0.00 H new ATOM 626 N CYS A 42 -1.298 -2.676 -0.081 1.00 0.00 N ATOM 627 CA CYS A 42 -0.961 -2.145 1.268 1.00 0.00 C ATOM 628 C CYS A 42 -0.173 -0.839 1.164 1.00 0.00 C ATOM 629 O CYS A 42 1.001 -0.793 1.479 1.00 0.00 O ATOM 630 CB CYS A 42 -0.121 -3.178 2.017 1.00 0.00 C ATOM 631 SG CYS A 42 -0.759 -4.833 1.674 1.00 0.00 S ATOM 0 H CYS A 42 -0.543 -2.649 -0.766 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.889 -1.947 1.804 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.922 -3.107 1.709 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.151 -2.980 3.088 1.00 0.00 H new ATOM 636 N PRO A 43 -0.814 0.217 0.740 1.00 0.00 N ATOM 637 CA PRO A 43 -0.157 1.549 0.610 1.00 0.00 C ATOM 638 C PRO A 43 0.235 2.119 1.975 1.00 0.00 C ATOM 639 O PRO A 43 1.214 2.828 2.115 1.00 0.00 O ATOM 640 CB PRO A 43 -1.229 2.426 -0.044 1.00 0.00 C ATOM 641 CG PRO A 43 -2.526 1.757 0.263 1.00 0.00 C ATOM 642 CD PRO A 43 -2.229 0.262 0.341 1.00 0.00 C ATOM 0 HA PRO A 43 0.766 1.495 0.033 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.205 3.440 0.355 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -1.071 2.503 -1.120 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -2.938 2.121 1.204 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -3.264 1.967 -0.511 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.868 -0.237 1.069 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.392 -0.231 -0.617 1.00 0.00 H new ATOM 650 N VAL A 44 -0.536 1.815 2.982 1.00 0.00 N ATOM 651 CA VAL A 44 -0.231 2.330 4.345 1.00 0.00 C ATOM 652 C VAL A 44 0.876 1.479 4.979 1.00 0.00 C ATOM 653 O VAL A 44 1.791 1.992 5.590 1.00 0.00 O ATOM 654 CB VAL A 44 -1.498 2.252 5.199 1.00 0.00 C ATOM 655 CG1 VAL A 44 -1.217 2.801 6.601 1.00 0.00 C ATOM 656 CG2 VAL A 44 -2.602 3.082 4.541 1.00 0.00 C ATOM 0 H VAL A 44 -1.368 1.229 2.918 1.00 0.00 H new ATOM 0 HA VAL A 44 0.107 3.364 4.284 1.00 0.00 H new ATOM 0 HB VAL A 44 -1.815 1.212 5.279 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -2.124 2.742 7.203 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -0.430 2.212 7.072 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.897 3.840 6.527 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -3.507 3.029 5.146 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.279 4.120 4.462 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -2.808 2.689 3.545 1.00 0.00 H new ATOM 666 N THR A 45 0.792 0.183 4.845 1.00 0.00 N ATOM 667 CA THR A 45 1.830 -0.706 5.449 1.00 0.00 C ATOM 668 C THR A 45 3.211 -0.384 4.880 1.00 0.00 C ATOM 669 O THR A 45 4.205 -0.447 5.574 1.00 0.00 O ATOM 670 CB THR A 45 1.507 -2.166 5.141 1.00 0.00 C ATOM 671 OG1 THR A 45 0.190 -2.466 5.577 1.00 0.00 O ATOM 672 CG2 THR A 45 2.512 -3.064 5.866 1.00 0.00 C ATOM 0 H THR A 45 0.048 -0.301 4.342 1.00 0.00 H new ATOM 0 HA THR A 45 1.833 -0.540 6.526 1.00 0.00 H new ATOM 0 HB THR A 45 1.572 -2.339 4.067 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.202 -3.284 6.117 1.00 0.00 H new ATOM 0 HG21 THR A 45 2.288 -4.109 5.651 1.00 0.00 H new ATOM 0 HG22 THR A 45 3.521 -2.831 5.524 1.00 0.00 H new ATOM 0 HG23 THR A 45 2.445 -2.892 6.940 1.00 0.00 H new ATOM 680 N CYS A 46 3.292 -0.066 3.618 1.00 0.00 N ATOM 681 CA CYS A 46 4.626 0.224 3.023 1.00 0.00 C ATOM 682 C CYS A 46 4.999 1.690 3.248 1.00 0.00 C ATOM 683 O CYS A 46 6.122 2.092 3.024 1.00 0.00 O ATOM 684 CB CYS A 46 4.604 -0.095 1.531 1.00 0.00 C ATOM 685 SG CYS A 46 4.644 -1.891 1.307 1.00 0.00 S ATOM 0 H CYS A 46 2.501 0.005 2.978 1.00 0.00 H new ATOM 0 HA CYS A 46 5.376 -0.401 3.508 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.708 0.321 1.071 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.459 0.365 1.036 1.00 0.00 H new ATOM 690 N GLY A 47 4.083 2.485 3.726 1.00 0.00 N ATOM 691 CA GLY A 47 4.414 3.912 4.004 1.00 0.00 C ATOM 692 C GLY A 47 4.275 4.787 2.755 1.00 0.00 C ATOM 693 O GLY A 47 5.044 5.707 2.555 1.00 0.00 O ATOM 0 H GLY A 47 3.123 2.211 3.936 1.00 0.00 H new ATOM 0 HA2 GLY A 47 3.757 4.291 4.787 1.00 0.00 H new ATOM 0 HA3 GLY A 47 5.434 3.980 4.383 1.00 0.00 H new ATOM 697 N PHE A 48 3.292 4.547 1.928 1.00 0.00 N ATOM 698 CA PHE A 48 3.116 5.421 0.731 1.00 0.00 C ATOM 699 C PHE A 48 1.920 6.325 0.989 1.00 0.00 C ATOM 700 O PHE A 48 1.744 7.354 0.362 1.00 0.00 O ATOM 701 CB PHE A 48 2.841 4.578 -0.515 1.00 0.00 C ATOM 702 CG PHE A 48 3.974 3.610 -0.746 1.00 0.00 C ATOM 703 CD1 PHE A 48 5.290 4.075 -0.866 1.00 0.00 C ATOM 704 CD2 PHE A 48 3.703 2.244 -0.848 1.00 0.00 C ATOM 705 CE1 PHE A 48 6.333 3.168 -1.085 1.00 0.00 C ATOM 706 CE2 PHE A 48 4.744 1.339 -1.067 1.00 0.00 C ATOM 707 CZ PHE A 48 6.061 1.800 -1.186 1.00 0.00 C ATOM 0 H PHE A 48 2.611 3.794 2.027 1.00 0.00 H new ATOM 0 HA PHE A 48 4.023 6.001 0.563 1.00 0.00 H new ATOM 0 HB2 PHE A 48 1.905 4.032 -0.395 1.00 0.00 H new ATOM 0 HB3 PHE A 48 2.723 5.226 -1.383 1.00 0.00 H new ATOM 0 HD1 PHE A 48 5.499 5.132 -0.790 1.00 0.00 H new ATOM 0 HD2 PHE A 48 2.688 1.887 -0.757 1.00 0.00 H new ATOM 0 HE1 PHE A 48 7.348 3.525 -1.176 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.533 0.283 -1.145 1.00 0.00 H new ATOM 0 HZ PHE A 48 6.866 1.100 -1.356 1.00 0.00 H new ATOM 717 N CYS A 49 1.100 5.942 1.926 1.00 0.00 N ATOM 718 CA CYS A 49 -0.098 6.756 2.270 1.00 0.00 C ATOM 719 C CYS A 49 -0.069 7.072 3.766 1.00 0.00 C ATOM 720 O CYS A 49 0.649 6.453 4.525 1.00 0.00 O ATOM 721 CB CYS A 49 -1.360 5.959 1.949 1.00 0.00 C ATOM 722 SG CYS A 49 -1.839 6.236 0.224 1.00 0.00 S ATOM 0 H CYS A 49 1.210 5.089 2.475 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.095 7.681 1.694 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.184 4.897 2.121 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.170 6.260 2.614 1.00 0.00 H new ATOM 0 HG CYS A 49 -2.912 5.553 -0.043 1.00 0.00 H new